Detailed information for compound 101855

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 322.381 | Formula: C18H14N2O2S
  • H donors: 1 H acceptors: 3 LogP: 3.58 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCn2c(/C/1=C(/Sc1ccccc1)\O)nc1c2cccc1
  • InChi: 1S/C18H14N2O2S/c21-15-10-11-20-14-9-5-4-8-13(14)19-17(20)16(15)18(22)23-12-6-2-1-3-7-12/h1-9,22H,10-11H2/b18-16+
  • InChiKey: XZPNHJWBOZRLJV-FBMGVBCBSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus GABA-A receptor; anion channel Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cation transporter family protein GABA-A receptor; anion channel   467 aa 453 aa 28.5 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 461 aa 27.8 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 446 aa 29.1 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 447 aa 25.7 %
Onchocerca volvulus Large subunit GTPase 1 homolog GABA-A receptor; anion channel   467 aa 496 aa 26.0 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative GABA-A receptor; anion channel   467 aa 384 aa 19.5 %
Echinococcus multilocularis glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 478 aa 28.7 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 454 aa 29.5 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 494 aa 25.5 %
Echinococcus granulosus glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 439 aa 29.6 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 441 aa 33.8 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 468 aa 28.6 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit GABA-A receptor; anion channel   467 aa 379 aa 19.3 %
Echinococcus granulosus glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Onchocerca volvulus Gamma-aminobutyric acid receptor subunit beta homolog GABA-A receptor; anion channel   467 aa 433 aa 34.6 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 446 aa 28.0 %
Echinococcus multilocularis glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 454 aa 30.4 %
Schistosoma mansoni Cys-loop ligand gated ion channel subunit GABA-A receptor; anion channel   467 aa 479 aa 29.2 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog GABA-A receptor; anion channel   467 aa 418 aa 19.6 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 434 aa 26.7 %
Onchocerca volvulus Eukaryotic initiation factor 4A-III homolog GABA-A receptor; anion channel   467 aa 453 aa 26.9 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 375 aa 21.9 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 435 aa 29.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus neurogenic locus notch protein 4 0.0083 0.0718 0.2576
Schistosoma mansoni notch 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Schistosoma mansoni hypothetical protein 0.0083 0.0718 0.2576
Brugia malayi Animal haem peroxidase family protein 0.0256 0.2788 1
Echinococcus multilocularis neurogenic locus notch protein 4 0.0083 0.0718 0.0718
Loa Loa (eye worm) hypothetical protein 0.0256 0.2788 1
Loa Loa (eye worm) animal heme peroxidase 0.0256 0.2788 1
Echinococcus multilocularis fibropellin Ia 0.0083 0.0718 0.0718
Loa Loa (eye worm) hypothetical protein 0.0256 0.2788 1
Onchocerca volvulus 0.0256 0.2788 1
Schistosoma mansoni hypothetical protein 0.018 0.1876 0.673
Loa Loa (eye worm) hypothetical protein 0.0256 0.2788 1
Brugia malayi Calcium binding EGF domain containing protein 0.0083 0.0718 0.2576
Onchocerca volvulus Putative cubilin 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0256 0.2788 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.2788 1
Brugia malayi EGF-like domain containing protein 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Brugia malayi Cadherin domain containing protein 0.0083 0.0718 0.2576
Echinococcus multilocularis neurogenic locus protein delta 0.0083 0.0718 0.0718
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Brugia malayi Animal haem peroxidase family protein 0.0256 0.2788 1
Echinococcus granulosus neurogenic locus notch protein 0.0083 0.0718 0.2576
Onchocerca volvulus 0.0083 0.0718 0.2576
Schistosoma mansoni cell polarity protein 0.0083 0.0718 0.2576
Onchocerca volvulus Slit protein homolog 0.0083 0.0718 0.2576
Echinococcus multilocularis neurogenic locus notch protein 0.0083 0.0718 0.0718
Echinococcus multilocularis geminin 0.018 0.1876 0.1876
Schistosoma mansoni hypothetical protein 0.018 0.1876 0.673
Schistosoma mansoni notch 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Echinococcus granulosus peroxidasin 0.0256 0.2788 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Echinococcus granulosus neural cadherin 0.0083 0.0718 0.2576
Echinococcus granulosus fibropellin Ia 0.0083 0.0718 0.2576
Brugia malayi GCC2 and GCC3 family protein 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Loa Loa (eye worm) animal heme peroxidase 0.0256 0.2788 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.2788 1
Brugia malayi Animal haem peroxidase family protein 0.0256 0.2788 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.2788 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.2788 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Onchocerca volvulus Neurogenic locus notch homolog 0.0083 0.0718 0.2576
Echinococcus granulosus delta-like protein 1 0.0083 0.0718 0.2576
Loa Loa (eye worm) notch protein 0.0083 0.0718 0.2576
Onchocerca volvulus 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Onchocerca volvulus Dual oxidase homolog 0.0256 0.2788 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.2788 1
Brugia malayi Calcium binding EGF domain containing protein 0.0083 0.0718 0.2576
Loa Loa (eye worm) animal heme peroxidase 0.0256 0.2788 1
Echinococcus granulosus protein jagged 2 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Schistosoma mansoni notch 0.0083 0.0718 0.2576
Brugia malayi Animal haem peroxidase family protein 0.0256 0.2788 1
Brugia malayi Muscle positioning protein 4 0.0083 0.0718 0.2576
Brugia malayi EGF-like domain containing protein 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Loa Loa (eye worm) Notch2 0.0083 0.0718 0.2576
Schistosoma mansoni hypothetical protein 0.0083 0.0718 0.2576
Echinococcus multilocularis notch 0.0083 0.0718 0.0718
Onchocerca volvulus 0.0083 0.0718 0.2576
Echinococcus multilocularis peroxidasin 0.0256 0.2788 0.2788
Brugia malayi EGF-like domain containing protein 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0256 0.2788 1
Giardia lamblia High cysteine protein 0.0083 0.0718 0.5
Onchocerca volvulus Peroxidase homolog 0.0256 0.2788 1
Onchocerca volvulus Peroxidasin homolog 0.0256 0.2788 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Onchocerca volvulus 0.0083 0.0718 0.2576
Brugia malayi EGF-like domain containing protein 0.0083 0.0718 0.2576
Echinococcus granulosus slit 2 protein 0.0083 0.0718 0.2576
Brugia malayi Peroxidasin 0.0256 0.2788 1
Schistosoma mansoni laminin gamma-3 chain 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0256 0.2788 1
Toxoplasma gondii EGF family domain-containing protein 0.0083 0.0718 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0256 0.2788 1
Echinococcus granulosus protein jagged 1 0.0083 0.0718 0.2576
Echinococcus granulosus protein jagged 2 0.0083 0.0718 0.2576
Brugia malayi EGF-like domain containing protein 0.0083 0.0718 0.2576
Schistosoma mansoni hypothetical protein 0.0083 0.0718 0.2576
Schistosoma mansoni hypothetical protein 0.0083 0.0718 0.2576
Brugia malayi Cadherin domain containing protein 0.0083 0.0718 0.2576
Schistosoma mansoni peroxidasin 0.0256 0.2788 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.2788 1
Brugia malayi Blistered cuticle protein 3 0.0256 0.2788 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Onchocerca volvulus 0.0256 0.2788 1
Echinococcus granulosus protein jagged 1 0.0083 0.0718 0.2576
Brugia malayi Calcium binding EGF domain containing protein 0.0083 0.0718 0.2576
Echinococcus granulosus neurogenic locus protein delta 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Echinococcus granulosus neurogenic locus notch protein 0.0083 0.0718 0.2576
Echinococcus multilocularis protein jagged 2 0.0083 0.0718 0.0718
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Brugia malayi hypothetical protein 0.0256 0.2788 1
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Brugia malayi Animal haem peroxidase family protein 0.0256 0.2788 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0256 0.2788 1
Schistosoma mansoni septate junction protein 0.0083 0.0718 0.2576
Onchocerca volvulus 0.0256 0.2788 1
Schistosoma mansoni hypothetical protein 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Echinococcus multilocularis neurogenic locus notch protein 0.0083 0.0718 0.0718
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0256 0.2788 1
Echinococcus multilocularis fat cadherin tumor suppressor 0.0083 0.0718 0.0718
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Schistosoma mansoni notch 0.0083 0.0718 0.2576
Echinococcus multilocularis neurogenic locus protein delta 0.0083 0.0718 0.0718
Brugia malayi notch-like transmembrane receptor 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0256 0.2788 1
Onchocerca volvulus Chorion peroxidase homolog 0.0256 0.2788 1
Brugia malayi EGF-like domain containing protein 0.0083 0.0718 0.2576
Echinococcus granulosus notch 0.0083 0.0718 0.2576
Schistosoma mansoni peroxidasin 0.0256 0.2788 1
Echinococcus multilocularis neural cadherin 0.0083 0.0718 0.0718
Echinococcus multilocularis protein jagged 1 0.0083 0.0718 0.0718
Schistosoma mansoni notch 0.0083 0.0718 0.2576
Brugia malayi Delta serrate ligand family protein 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Echinococcus multilocularis slit 2 protein 0.0083 0.0718 0.0718
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0083 0.0718 0.2576
Schistosoma mansoni hypothetical protein 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Onchocerca volvulus 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Brugia malayi EGF-like domain containing protein 0.0083 0.0718 0.2576
Loa Loa (eye worm) hypothetical protein 0.0083 0.0718 0.2576
Schistosoma mansoni notch 0.0083 0.0718 0.2576
Schistosoma mansoni slit 0.0083 0.0718 0.2576
Onchocerca volvulus Peroxidase homolog 0.0256 0.2788 1
Onchocerca volvulus Peroxidasin homolog 0.0256 0.2788 1
Echinococcus granulosus geminin 0.018 0.1876 0.673
Schistosoma mansoni hypothetical protein 0.0083 0.0718 0.2576
Echinococcus multilocularis protein jagged 1 0.0083 0.0718 0.0718

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 30 mg kg-1 The ability to block the tonic-clonic component of seizures induced by metrazole in mice after intraperitoneal administration. ChEMBL. 7837226
ED50 (functional) > 30 mg kg-1 The ability to block the tonic-clonic component of seizures induced by metrazole in mice after intraperitoneal administration. ChEMBL. 7837226
GS (binding) = 1.1 GABA shift as the ratio of IC50 (no GABA) to that of IC50 (GABA); GABA shift ChEMBL. 7837226
GS (binding) = 1.1 GABA shift as the ratio of IC50 (no GABA) to that of IC50 (GABA); GABA shift ChEMBL. 7837226
IC50 (binding) = 26 nM Binding affinity against benzodiazepine site of gamma-aminobutyric-acid A receptor of rat cerebral cortex by using [3H]-flunitrazepam in the presence of GABA 1 mM. ChEMBL. 7837226
IC50 (binding) = 26 nM Binding affinity against benzodiazepine site of gamma-aminobutyric-acid A receptor of rat cerebral cortex by using [3H]-flunitrazepam in the presence of GABA 1 mM. ChEMBL. 7837226
IC50 (binding) = 29 nM Binding affinity against benzodiazepine site of gamma-aminobutyric-acid A receptor of rat cerebral cortex by using [3H]-flunitrazepam in the absence of GABA. ChEMBL. 7837226
IC50 (binding) = 29 nM Binding affinity against benzodiazepine site of gamma-aminobutyric-acid A receptor of rat cerebral cortex by using [3H]-flunitrazepam in the absence of GABA. ChEMBL. 7837226
MED (functional) > 10 mg kg-1 Minimum effective dose as dose required to release behavior in suppressed rats by conflict test after intraperitoneal administration. ChEMBL. 7837226

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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